
 CHEMBL3718614

 53 58  0  0  0  0  0  0  0  0999 V2000
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    3.7772   -3.8682    4.2423 C   0  0  0  0  0
    4.7518   -2.9747    4.7333 C   0  0  0  0  0
    4.8445   -1.7062    4.1371 C   0  0  0  0  0
    4.0123   -1.3472    3.0707 C   0  0  0  0  0
    5.6077   -3.3969    5.8784 C   0  0  0  0  0
    6.7634   -2.7837    6.1593 C   0  0  0  0  0
    7.4699   -3.3236    7.3134 C   0  0  0  0  0
    7.1155   -4.2927    8.0703 N   0  0  0  0  0
    5.9224   -4.9059    7.7822 C   0  0  0  0  0
    5.5030   -5.8086    8.5024 O   0  0  0  0  0
    5.2045   -4.4785    6.6569 N   0  0  0  0  0
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    3.6437   -5.2273    4.8770 C   0  0  0  0  0
    8.6138   -2.6210    7.4922 O   0  0  0  0  0
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   14.4034   -6.1820    6.3065 C   0  0  0  0  0
   13.7297   -6.3810    7.4605 N   0  0  0  0  0
   -0.1883    0.9278   -1.1197 H   0  0  0  0  0
    0.1614    0.8986    0.6644 H   0  0  0  0  0
   -1.5936   -1.1479   -0.8732 H   0  0  0  0  0
   -1.2390   -1.1747    0.9102 H   0  0  0  0  0
    0.8416   -1.3314   -1.4024 H   0  0  0  0  0
    2.2159   -4.2136    2.7815 H   0  0  0  0  0
    5.5503   -0.9617    4.4952 H   0  0  0  0  0
    4.1017   -0.3555    2.6324 H   0  0  0  0  0
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    8.9086   -3.2748    9.4625 H   0  0  0  0  0
   10.0973   -2.1467    8.8061 H   0  0  0  0  0
    9.7928   -5.0046    7.7107 H   0  0  0  0  0
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   14.6696   -5.0784    4.4777 H   0  0  0  0  0
   15.2324   -6.8629    6.1341 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6 11  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  8  9  2  0  0  0
  8 20  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3718614

>  <PubChem CID>
90240336

>  <Formula>
C25H21N3O4

>  <Molecular Weight>
427.460000

>  <IUPAC Name>
9-(2-cyclopropylethynyl)-2-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-2-ylmethoxy)-6,7-dihydropyrimido[6,1-a]isoquinolin-4-one

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC1C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <Isomeric SMILES>
C1CC1C#CC2=CC3=C(C=C2)C4=CC(=NC(=O)N4CC3)OCC5COC6=C(O5)C=CC=N6

>  <InChI Std. ID>
InChI=1S/C25H21N3O4/c29-25-27-23(30-14-19-15-31-24-22(32-19)2-1-10-26-24)13-21-20-8-7-17(6-5-16-3-4-16)12-18(20)9-11-28(21)25/h1-2,7-8,10,12-13,16,19H,3-4,9,11,14-15H2

>  <InChI Key>
CTDHVCOIPJADLW-UHFFFAOYSA-N

